All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 168.38 | 0.5757 | 168.43 | 0.6299 |
| 2 | 196.88 | 3.4838 | 197.06 | 3.6598 |
| 3 | 214.71 | 5.0091 | 214.89 | 5.1894 |
| 4 | 226.17 | 6.4693 | 226.35 | 6.6535 |
| 5 | 211.17 | -0.7267 | 211.19 | -0.7104 |
| 6 | 171.46 | -0.1358 | 171.47 | -0.1264 |
| 7 | 159.40 | 1.9970 | 159.44 | 2.0414 |
| 8 | 157.80 | 0.9999 | 157.94 | 1.1422 |
| 9 | 190.61 | -2.0900 | 190.79 | -1.9087 |
| 10 | 175.24 | 1.0389 | 175.28 | 1.0798 |
| 11 | 139.85 | 2.0484 | 139.86 | 2.0640 |
| 12 | 107.00 | 0.6985 | 107.00 | 0.6985 |
| MD | 1.61 | 1.70 | ||
| MAD | 2.11 | 2.16 | ||
| RMSD | 2.81 | 2.89 | ||